tert-butyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

• ChemBase ID: 88993
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: N1(C(=O)OC(C)(C)C)CCC(c2nc(c(s2)C(=O)OCC)C)CC1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-6-22-15(20)13-11(2)18-14(24-13)12-7-9-19(10-8-12)16(21)23-17(3,4)5/h12H,6-10H2,1-5H3
• InChIKey: YTFTXLAXZXXHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
• Synonyms: 4-[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl)piperidine, N-BOC protected 90%; tert-butyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 852180-50-8
• MDL Number: MFCD07368516
• PubChem SID: 162075879
• PubChem CID: 7060597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.765967
• LogD (pH = 7.4): 2.7659688
• Log P: 2.7659688
• Molar Refractivity: 92.2833 cm^3
• Polarizability: 35.8118 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46.6-47.1°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%